61524
  -OEChem-09042103173D

 34 33  0     0  0  0  0  0  0999 V2000
   -4.7627    0.7087    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    1.7462   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -0.9557   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    0.1494    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.1225    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    0.2918   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -2.2517   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949    1.3694    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -2.4707    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801    1.5322   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -1.2959    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.3359   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.8171   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629    1.8175    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -0.7189   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9026   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    1.1023    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -0.0782    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -0.1750    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.3424    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -0.6694   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    0.5276   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -2.0303   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -3.1857   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001    1.1265    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    2.3307    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -2.7202    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -3.3340   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    1.8141   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489    0.5998   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370    2.3131    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    2.7304    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5292    1.6073    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    1.9415   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61524

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
58
49
19
41
59
48
47
55
12
4
28
2
6
45
54
30
18
15
39
20
13
38
10
5
37
46
11
3
56
14
25
24
9
8
27
23
50
22
31
26
32
35
17
21
57
53
51
34
16
36
42
44
7
29
52
43
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
11 -0.2
12 -0.1
13 0.83
14 0.28
2 -0.57
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000F05400000001

> <PUBCHEM_MMFF94_ENERGY>
1.9681

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410295817684615338
10753850 27 9943803378844537565
11046707 91 9367352543594447374
12596602 18 16732698359235203832
12892183 10 16443620182319302803
13740256 8 8862948282018150990
14123255 352 18411135848842182454
14123256 34 9439398055857885565
1420 369 8718827595872186968
14251752 14 12391524044581704067
15501527 16 18411140251051733682
15778101 99 18410859888666952274
16079462 125 17702939379396231800
17834072 32 18411699911055028840
193927 3 9295289486489637018
20281389 69 18336543915315741000
20374829 77 9511462217016535279
20526848 3 18412268324027905488
20621476 21 11747477395104083888
20621476 66 18335424612594982332
20645477 56 18412547647310318898
20645477 70 17131571500386038062
21401589 2 18334581230898473867
21426921 1 18196652019457725710
23402655 69 17989486325250584974
23403322 49 9655577409345075995
23590187 135 8718835284327818554
23590187 49 18410854360769670767
270888 7 18411981325960486025
2916195 48 18413108372428106131
293599 30 18412263939171725080
3014063 24 11963682148611488673
5283384 27 17968366863361039453
5352402 22 13984932988292462218
59345606 119 9367356941994249922
59345606 38 18411698777262887919
59682541 35 18335433391760973419
59682541 52 16701185166282230892
6327066 14 18410288108118306997
7062679 6 18260832648433758788
76465 3 8862940580466601482
77188 2 17041762564993986998
7808743 9 18409444803921249594

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
15.08
2.53
0.74
11.63
0.75
0.03
-14.89
-0.84
-1.51
0.05
-0.11
-0.09
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.857

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$